Abstract
The CuInSe2(001)/GaAs(001) interface is studied using density functional theory, where GaAs is a common substrate to grow semiconductive CuInSe2. The Se/Ga interfacial stacking is preferred based on a high work of separation of 2.085 J m−2, caused by the strong Se-Ga bonding with a bond energy of −4.22 eV. Furthermore, the interaction of intrinsic (Cu and In vacancies and antisites) and extrinsic (Ga, O, H, and C) point defects in CuInSe2 with the interface is evaluated. They segregate at the interface except from the In antisite and Ga, being a frequent dopant. CuInSe2 on GaAs exhibits a compressive strain of 1.2% so that large atoms, such as In, are not favored at the interface, minimizing the strain energy. Moreover, Ga forms stronger bonds in the bulk region than at the interface, while opposite occurs for residual gas impurities O, H, and C. These results are relevant for the transport properties of photovoltaic and thermoelectric CuInSe2 based devices.
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